#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:13:17 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301529 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/49/1574945.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1574945
loop_
_publ_author_name
'Song, Yanqing'
'Tsuji, Yuta'
'Sugimoto, Kunihisa'
'Kikuchi, Takashi'
'Shi, Yuxin'
'Murakami, Yusuke'
'Hiramatsu, Kotaro'
'Le Ouay, Benjamin'
'Ohba, Masaaki'
'Ohtani, Ryo'
_publ_section_title
;
 A ferroelectric proton conductor with colossal polarization induced by
 in-plane symmetry breaking in a two-dimensional coordination polymer.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              13413
_journal_page_last               13421
_journal_paper_doi               10.1039/d4sc08700c
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C38 H28 Mn2 N10 O4 Re'
_chemical_formula_sum            'C38 H28 Mn2 N10 O4 Re'
_chemical_formula_weight         984.78
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-11-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-16 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3963(3)
_cell_length_b                   14.3963(3)
_cell_length_c                   18.2533(7)
_cell_measurement_reflns_used    9591
_cell_measurement_temperature    250
_cell_measurement_theta_max      30.1440
_cell_measurement_theta_min      2.5830
_cell_volume                     3783.06(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      250
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  61.00   0.50    2.00    --    5.00  45.00  30.00   54
  2  ω      2.00  27.00   0.50    2.00    --    5.00  45.00  30.00   50
  3  ω    -99.00   7.00   0.50    2.00    --  -10.20  45.00  60.00  212
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18721
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.051
_diffrn_reflns_theta_min         2.291
_exptl_absorpt_coefficient_mu    3.904
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_description       block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.246
_refine_diff_density_min         -2.150
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.00164(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5162
_refine_ls_number_restraints     265
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0310P)²+16.7350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1106
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4422
_reflns_number_total             5162
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc08700c2.cif
_cod_data_source_block           mnremecn_250_c_2
_cod_depositor_comments
'Adding full bibliography for 1574937--1574947.cif.'
_cod_original_cell_volume        3783.1(2)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               1574945
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.498(3)
 0.502(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
3. Restrained distances
 N7-C19
 1.14 with sigma of 0.02
 C20-N7
 2.593 with sigma of 0.02
 N8-C21
 1.14 with sigma of 0.02
 C22-N8
 2.593 with sigma of 0.02
 C19-N7
 1.137 with sigma of 0.01
 C21-N8
 1.137 with sigma of 0.01
 C19-C20
 1.456 with sigma of 0.01
 C21-C22
 1.456 with sigma of 0.01
 N7-C20
 2.59 with sigma of 0.04
 N8-C22
 2.59 with sigma of 0.04
 Re2-C17 \\sim Re2-C17A
 with sigma of 0.02
 Mn1-N3 \\sim Mn1-N3A
 with sigma of 0.02
 C17-N3 \\sim C17A-N3A
 with sigma of 0.02
 Re2-N3 \\sim Re2-N3A
 with sigma of 0.04
 Mn1-C17 \\sim Mn1-C17A
 with sigma of 0.04
 Mn1-N2 \\sim Mn1-N2A
 with sigma of 0.02
 N2-C9 \\sim N2A-C9A
 with sigma of 0.02
 N2-C10 \\sim N2A-C10A
 with sigma of 0.02
 C16-C11 \\sim C16-C11A
 with sigma of 0.02
 C14-C13 \\sim C14-C13A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C11-C10 \\sim C11A-C10A
 with sigma of 0.02
 C13-C12 \\sim C13A-C12A
 with sigma of 0.02
 Mn1-C9 \\sim Mn1-C9A
 with sigma of 0.04
 Mn1-C10 \\sim Mn1-C10A
 with sigma of 0.04
 N1-C9 \\sim N1-C9A
 with sigma of 0.04
 N2-C11 \\sim N2A-C11A
 with sigma of 0.04
 C16-C12 \\sim C16-C12A
 with sigma of 0.04
 C16-C10 \\sim C16-C10A
 with sigma of 0.04
 C14-C12 \\sim C14-C12A
 with sigma of 0.04
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C9-C10 \\sim C9A-C10A
 with sigma of 0.04
 C12-C10 \\sim C12A-C10A
 with sigma of 0.04
 C8-C9 \\sim C8-C9A
 with sigma of 0.02
 Re2-N5 \\sim Re1-N6
 with sigma of 0.02
 Re1-C18 \\sim Re1-C18A
 with sigma of 0.02
 Mn1-N4 \\sim Mn1-N4A
 with sigma of 0.02
 C18-N4 \\sim C18A-N4A
 with sigma of 0.02
 Re1-N4 \\sim Re1-N4A
 with sigma of 0.04
 Mn1-C18 \\sim Mn1-C18A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Re2 \\sim N7 \\sim C19 \\sim C20: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
Re1 \\sim N8 \\sim C21 \\sim C22: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
N2 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C9 \\sim C14 \\sim C8: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C13A \\sim C9A \\sim C12A \\sim N2A \\sim C10A \\sim C11A \\sim C8 \\sim C14:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Re1 \\sim N6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Re2 \\sim C17 \\sim N3 \\sim Mn1: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
Re2 \\sim C17A \\sim N3A \\sim Mn1: within 2.5A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2.5A
Re1 \\sim C18A \\sim N4A \\sim Mn1: within 2.5A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2.5A
Re1 \\sim C18 \\sim N4 \\sim Mn1: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
5. Rigid body (RIGU) restrains
 N7, C19, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N8, C21, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8, C9, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H14A)=Sof(H8BC)=Sof(H8BD)=Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(H12A)=
 Sof(C11A)=Sof(C10A)=Sof(H10A)=Sof(N2A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C17A)=
 Sof(N3A)=1-FVAR(1)
 Sof(N2)=Sof(H14)=Sof(C11)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C17)=Sof(N3)=
 Sof(H8AA)=Sof(H8AB)=Sof(C13)=Sof(H13)=Sof(C12)=Sof(H12)=Sof(C10)=Sof(H10)=
 FVAR(1)
 Sof(N4A)=Sof(C18A)=1-FVAR(2)
 Sof(C18)=Sof(N4)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C8(H8BC,H8BD), C8(H8AA,H8AB), C9A(H9AA,H9AB)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C15(H15), C14(H14), C14(H14A), C5(H5), C4(H4), C13(H13),
 C7(H7), C12(H12), C10(H10), C13A(H13A), C12A(H12A), C10A(H10A)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.250000 0.250000 0.16781(3) 0.02449(12) Uani 1 4 d DS TU P . .
Re2 Re 0.750000 0.750000 0.33280(4) 0.05296(17) Uani 1 4 d DS TU P . .
Mn1 Mn 0.44816(8) 0.55195(8) 0.24987(7) 0.03106(19) Uani 1 1 d D U . . .
O1 O 0.4133(3) 0.6411(3) 0.1809(3) 0.0352(11) Uani 1 1 d . . . . .
N1 N 0.5495(5) 0.5053(5) 0.1865(4) 0.0445(16) Uani 1 1 d D . . . .
N2 N 0.5193(13) 0.4749(16) 0.3220(8) 0.040(4) Uani 0.350(13) 1 d D U P A 1
C1 C 0.4452(5) 0.6534(4) 0.1137(4) 0.0323(15) Uani 1 1 d . . . . .
O2 O 0.3547(5) 0.5828(5) 0.3193(3) 0.070(2) Uani 1 1 d . . . . .
C18 C 0.3199(17) 0.3657(15) 0.203(2) 0.028(4) Uani 0.35(4) 1 d D U P A 1
C6 C 0.5206(6) 0.6008(7) 0.0846(5) 0.047(2) Uani 1 1 d . . . . .
C16 C 0.3444(7) 0.5540(7) 0.3871(6) 0.060(2) Uani 1 1 d D . . . .
C3 C 0.4365(6) 0.7351(7) -0.0025(5) 0.048(3) Uani 1 1 d . . . . .
H3 H 0.408710 0.781719 -0.031074 0.058 Uiso 1 1 calc R U . . .
C2 C 0.4028(6) 0.7225(5) 0.0682(5) 0.0410(19) Uani 1 1 d . . . . .
H2 H 0.353202 0.758574 0.085786 0.049 Uiso 1 1 calc R U . . .
C15 C 0.2812(6) 0.5933(7) 0.4311(5) 0.050(2) Uani 1 1 d . . . . .
H15 H 0.246331 0.643192 0.412519 0.059 Uiso 1 1 calc R U . . .
C14 C 0.2647(8) 0.5659(7) 0.4996(6) 0.062(3) Uani 1 1 d D U . . .
H14 H 0.209082 0.583557 0.522705 0.074 Uiso 0.350(13) 1 calc R U P A 1
H14A H 0.228801 0.603119 0.531018 0.074 Uiso 0.650(13) 1 calc R U P A 2
C11 C 0.4173(13) 0.5065(16) 0.4282(8) 0.035(5) Uani 0.350(13) 1 d D U P A 1
C9 C 0.6118(16) 0.444(2) 0.3001(10) 0.085(8) Uani 0.350(13) 1 d D U P A 1
H9A H 0.658635 0.490688 0.313695 0.102 Uiso 0.350(13) 1 calc R U P A 1
H9B H 0.627552 0.385196 0.323562 0.102 Uiso 0.350(13) 1 calc R U P A 1
C5 C 0.5485(7) 0.6186(8) 0.0090(6) 0.067(3) Uani 1 1 d . . . . .
H5 H 0.596934 0.583617 -0.011840 0.081 Uiso 1 1 calc R U . . .
C4 C 0.5046(7) 0.6867(8) -0.0329(5) 0.059(3) Uani 1 1 d . . . . .
H4 H 0.522867 0.697965 -0.081540 0.071 Uiso 1 1 calc R U . . .
N4 N 0.3531(14) 0.4346(14) 0.222(2) 0.038(4) Uani 0.35(4) 1 d D U P A 1
C17 C 0.6251(15) 0.6946(18) 0.2945(17) 0.049(4) Uani 0.350(13) 1 d D U P A 1
N3 N 0.5598(13) 0.6620(13) 0.2766(14) 0.045(3) Uani 0.350(13) 1 d D U P A 1
C8 C 0.6077(7) 0.4340(8) 0.2232(6) 0.074(4) Uani 1 1 d D U . . .
H8BC H 0.637204 0.394225 0.186340 0.089 Uiso 0.650(13) 1 calc R U P A 2
H8BD H 0.656701 0.464218 0.251840 0.089 Uiso 0.650(13) 1 calc R U P A 2
H8AA H 0.582790 0.372362 0.211684 0.089 Uiso 0.350(13) 1 calc R U P A 1
H8AB H 0.670862 0.437310 0.203301 0.089 Uiso 0.350(13) 1 calc R U P A 1
C13 C 0.3303(17) 0.510(2) 0.5384(12) 0.055(8) Uani 0.350(13) 1 d D U P A 1
H13 H 0.325439 0.497766 0.588813 0.066 Uiso 0.350(13) 1 calc R U P A 1
C7 C 0.5672(6) 0.5332(7) 0.1252(5) 0.050(2) Uani 1 1 d . . . . .
H7 H 0.618766 0.505685 0.102259 0.060 Uiso 1 1 calc R U . . .
C12 C 0.4007(15) 0.4759(19) 0.4960(10) 0.046(6) Uani 0.350(13) 1 d D U P A 1
H12 H 0.438937 0.428960 0.515388 0.055 Uiso 0.350(13) 1 calc R U P A 1
C10 C 0.4984(12) 0.4592(16) 0.3931(9) 0.041(5) Uani 0.350(13) 1 d D U P A 1
H10 H 0.535146 0.418209 0.420737 0.049 Uiso 0.350(13) 1 calc R U P A 1
N6 N 0.250000 0.250000 0.0763(6) 0.072(4) Uani 1 4 d DS TU P A .
N5 N 0.750000 0.750000 0.4197(6) 0.047(3) Uani 1 4 d DS T P A .
N7 N 0.750000 0.750000 0.2090(8) 0.092(3) Uani 1 4 d DS TU P A .
C19 C 0.750000 0.750000 0.1475(8) 0.073(4) Uani 1 4 d DS TU P . .
C20 C 0.750000 0.750000 0.0680(8) 0.135(8) Uani 1 4 d DS TU P A .
N8 N 0.250000 0.250000 0.2984(10) 0.087(4) Uani 1 4 d DS TU P A .
C21 C 0.250000 0.250000 0.3606(10) 0.107(5) Uani 1 4 d DS TU P . .
C22 C 0.250000 0.250000 0.4402(11) 0.175(10) Uani 1 4 d DS TU P A .
C13A C 0.3019(14) 0.4793(13) 0.5252(9) 0.070(6) Uani 0.650(13) 1 d D U P A 2
H13A H 0.284919 0.454910 0.571001 0.084 Uiso 0.650(13) 1 calc R U P A 2
C12A C 0.3629(13) 0.4336(13) 0.4804(8) 0.070(5) Uani 0.650(13) 1 d D U P A 2
H12A H 0.390711 0.378142 0.496425 0.084 Uiso 0.650(13) 1 calc R U P A 2
C11A C 0.3831(11) 0.4672(11) 0.4145(7) 0.050(4) Uani 0.650(13) 1 d D U P A 2
C10A C 0.4525(12) 0.4093(11) 0.3731(8) 0.064(4) Uani 0.650(13) 1 d D U P A 2
H10A H 0.474692 0.353492 0.393342 0.077 Uiso 0.650(13) 1 calc R U P A 2
N2A N 0.4826(8) 0.4377(7) 0.3071(5) 0.036(2) Uani 0.650(13) 1 d D U P A 2
C9A C 0.5495(9) 0.3784(8) 0.2709(7) 0.042(3) Uani 0.650(13) 1 d D U P A 2
H9AA H 0.517048 0.330955 0.242161 0.051 Uiso 0.650(13) 1 calc R U P A 2
H9AB H 0.588055 0.346897 0.307545 0.051 Uiso 0.650(13) 1 calc R U P A 2
C17A C 0.6175(9) 0.6792(11) 0.3252(9) 0.050(3) Uani 0.650(13) 1 d D U P A 2
N3A N 0.5506(9) 0.6402(9) 0.3154(7) 0.053(3) Uani 0.650(13) 1 d D U P A 2
N4A N 0.3548(7) 0.4477(7) 0.1899(11) 0.034(3) Uani 0.65(4) 1 d D U P A 2
C18A C 0.3176(8) 0.3771(6) 0.1779(9) 0.020(2) Uani 0.65(4) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 Re1 C18 144(2) . 2 ?
C18 Re1 C18 84.4(6) 2 3 ?
C18 Re1 C18 84.4(6) . 4 ?
C18 Re1 C18 144(2) 4 3 ?
C18 Re1 C18 84.4(6) . 3 ?
C18 Re1 C18 84.4(6) 2 4 ?
C18 Re1 N8 71.8(10) 4 . ?
C18 Re1 N8 71.8(10) . . ?
C18 Re1 N8 71.8(10) 2 . ?
C18 Re1 N8 71.8(10) 3 . ?
C18 Re1 C18A 156.5(14) 3 4 ?
C18 Re1 C18A 85.4(11) . 4 ?
C18 Re1 C18A 91.4(9) 3 2 ?
C18 Re1 C18A 85.4(11) 2 3 ?
C18 Re1 C18A 91.4(9) . 3 ?
C18 Re1 C18A 13.5(8) 4 4 ?
C18 Re1 C18A 156.5(14) 4 3 ?
C18 Re1 C18A 13.5(8) 2 2 ?
C18 Re1 C18A 91.4(9) 2 4 ?
C18 Re1 C18A 85.4(11) 4 2 ?
C18 Re1 C18A 156.5(14) . 2 ?
C18 Re1 C18A 13.5(8) 3 3 ?
N6 Re1 C18 108.2(10) . . ?
N6 Re1 C18 108.2(10) . 3 ?
N6 Re1 C18 108.2(10) . 4 ?
N6 Re1 C18 108.2(10) . 2 ?
N6 Re1 N8 180.0 . . ?
N6 Re1 C18A 95.1(5) . 3 ?
N6 Re1 C18A 95.1(5) . 4 ?
N6 Re1 C18A 95.1(5) . . ?
N6 Re1 C18A 95.1(5) . 2 ?
C18A Re1 N8 84.9(5) . . ?
C18A Re1 N8 84.9(5) 2 . ?
C18A Re1 N8 84.9(5) 3 . ?
C18A Re1 N8 84.9(5) 4 . ?
C18A Re1 C18A 89.55(9) 4 . ?
C18A Re1 C18A 169.9(10) 4 3 ?
C18A Re1 C18A 169.9(10) 2 . ?
C18A Re1 C18A 89.55(9) 2 3 ?
C18A Re1 C18A 89.55(9) 3 . ?
C18A Re1 C18A 89.55(9) 2 4 ?
C17 Re2 C17 140.9(18) . 2_665 ?
C17 Re2 C17 83.6(6) 2_665 3_655 ?
C17 Re2 C17 83.6(6) . 3_655 ?
C17 Re2 C17 140.9(18) 3_655 4_565 ?
C17 Re2 C17 83.6(6) . 4_565 ?
C17 Re2 C17 83.6(6) 2_665 4_565 ?
C17 Re2 N7 70.4(9) 4_565 . ?
C17 Re2 N7 70.4(9) . . ?
C17 Re2 N7 70.4(9) 3_655 . ?
C17 Re2 N7 70.4(9) 2_665 . ?
C17 Re2 C17A 156.4(12) 3_655 4_565 ?
C17 Re2 C17A 84.8(10) 4_565 2_665 ?
C17 Re2 C17A 156.4(12) . 2_665 ?
C17 Re2 C17A 16.4(8) 4_565 4_565 ?
C17 Re2 C17A 156.4(12) 4_565 3_655 ?
C17 Re2 C17A 92.7(10) 3_655 2_665 ?
C17 Re2 C17A 92.7(10) . 3_655 ?
C17 Re2 C17A 16.4(8) 3_655 3_655 ?
C17 Re2 C17A 84.8(10) . 4_565 ?
C17 Re2 C17A 92.7(10) 2_665 4_565 ?
C17 Re2 C17A 84.8(10) 2_665 3_655 ?
C17 Re2 C17A 16.4(8) 2_665 2_665 ?
N5 Re2 C17 109.6(9) . 4_565 ?
N5 Re2 C17 109.6(9) . 2_665 ?
N5 Re2 C17 109.6(9) . 3_655 ?
N5 Re2 C17 109.6(9) . . ?
N5 Re2 N7 180.0 . . ?
N5 Re2 C17A 93.7(4) . 3_655 ?
N5 Re2 C17A 93.7(4) . . ?
N5 Re2 C17A 93.7(4) . 4_565 ?
N5 Re2 C17A 93.7(4) . 2_665 ?
C17A Re2 N7 86.3(4) . . ?
C17A Re2 N7 86.3(4) 3_655 . ?
C17A Re2 N7 86.3(4) 2_665 . ?
C17A Re2 N7 86.3(4) 4_565 . ?
C17A Re2 C17A 172.6(9) . 2_665 ?
C17A Re2 C17A 172.6(9) 4_565 3_655 ?
C17A Re2 C17A 89.76(6) 2_665 3_655 ?
C17A Re2 C17A 89.77(6) . 3_655 ?
O1 Mn1 N1 92.2(2) . . ?
O1 Mn1 N2 164.0(7) . . ?
O1 Mn1 O2 95.66(19) . . ?
O1 Mn1 N4 101.5(10) . . ?
O1 Mn1 N3 81.8(6) . . ?
O1 Mn1 N2A 168.3(4) . . ?
O1 Mn1 N3A 98.3(4) . . ?
O1 Mn1 N4A 88.3(4) . . ?
N1 Mn1 N2 79.5(4) . . ?
N1 Mn1 N4 93.4(7) . . ?
N1 Mn1 N3 80.9(7) . . ?
N1 Mn1 N2A 81.0(3) . . ?
N1 Mn1 N3A 91.0(4) . . ?
N1 Mn1 N4A 86.1(4) . . ?
N2 Mn1 N4 92.7(12) . . ?
N2 Mn1 N3 83.4(9) . . ?
O2 Mn1 N1 172.1(3) . . ?
O2 Mn1 N2 93.1(4) . . ?
O2 Mn1 N4 84.1(7) . . ?
O2 Mn1 N3 101.0(7) . . ?
O2 Mn1 N2A 91.1(3) . . ?
O2 Mn1 N3A 88.7(4) . . ?
O2 Mn1 N4A 93.2(5) . . ?
N4 Mn1 N3 173.6(7) . . ?
N2A Mn1 N3A 91.3(5) . . ?
N2A Mn1 N4A 81.8(6) . . ?
N3A Mn1 N4A 172.9(5) . . ?
C1 O1 Mn1 128.6(4) . . ?
C8 N1 Mn1 112.8(5) . . ?
C7 N1 Mn1 125.5(5) . . ?
C7 N1 C8 121.7(7) . . ?
C9 N2 Mn1 117.0(11) . . ?
C10 N2 Mn1 127.5(11) . . ?
C10 N2 C9 114.6(13) . . ?
O1 C1 C6 122.6(7) . . ?
O1 C1 C2 118.9(7) . . ?
C6 C1 C2 118.5(7) . . ?
C16 O2 Mn1 129.4(6) . . ?
N4 C18 Re1 175(2) . . ?
C1 C6 C5 117.9(8) . . ?
C7 C6 C1 122.6(7) . . ?
C7 C6 C5 119.5(8) . . ?
O2 C16 C15 120.6(9) . . ?
O2 C16 C11 123.4(10) . . ?
O2 C16 C11A 123.4(9) . . ?
C15 C16 C11 112.2(10) . . ?
C15 C16 C11A 114.6(9) . . ?
C2 C3 H3 117.3 . . ?
C4 C3 H3 117.3 . . ?
C4 C3 C2 125.4(9) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.7(8) . . ?
C3 C2 H2 120.7 . . ?
C16 C15 H15 118.0 . . ?
C14 C15 C16 124.0(10) . . ?
C14 C15 H15 118.0 . . ?
C15 C14 H14 119.5 . . ?
C15 C14 H14A 120.1 . . ?
C15 C14 C13 120.9(12) . . ?
C15 C14 C13A 119.7(11) . . ?
C13 C14 H14 119.5 . . ?
C13A C14 H14A 120.1 . . ?
C16 C11 C10 123.6(12) . . ?
C12 C11 C16 120.2(14) . . ?
C12 C11 C10 112.7(15) . . ?
N2 C9 H9A 110.7 . . ?
N2 C9 H9B 110.7 . . ?
H9A C9 H9B 108.8 . . ?
C8 C9 N2 105.4(14) . . ?
C8 C9 H9A 110.7 . . ?
C8 C9 H9B 110.7 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.1(9) . . ?
C4 C5 H5 119.4 . . ?
C3 C4 C5 118.4(9) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C18 N4 Mn1 167(2) . . ?
N3 C17 Re2 177(3) . . ?
C17 N3 Mn1 162(2) . . ?
N1 C8 H8BC 109.9 . . ?
N1 C8 H8BD 109.9 . . ?
N1 C8 H8AA 108.9 . . ?
N1 C8 H8AB 108.9 . . ?
C9 C8 N1 113.5(12) . . ?
C9 C8 H8AA 108.9 . . ?
C9 C8 H8AB 108.9 . . ?
H8BC C8 H8BD 108.3 . . ?
H8AA C8 H8AB 107.7 . . ?
C9A C8 N1 109.1(8) . . ?
C9A C8 H8BC 109.9 . . ?
C9A C8 H8BD 109.9 . . ?
C14 C13 H13 122.8 . . ?
C12 C13 C14 114.4(17) . . ?
C12 C13 H13 122.8 . . ?
N1 C7 C6 128.2(7) . . ?
N1 C7 H7 115.9 . . ?
C6 C7 H7 115.9 . . ?
C11 C12 C13 122.5(17) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
N2 C10 C11 120.7(15) . . ?
N2 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C19 N7 Re2 180.0 . . ?
N7 C19 C20 180.0 . . ?
C21 N8 Re1 180.0 . . ?
N8 C21 C22 180.0 . . ?
C14 C13A H13A 121.2 . . ?
C12A C13A C14 117.6(14) . . ?
C12A C13A H13A 121.2 . . ?
C13A C12A H12A 119.8 . . ?
C11A C12A C13A 120.4(14) . . ?
C11A C12A H12A 119.8 . . ?
C16 C11A C10A 123.8(10) . . ?
C12A C11A C16 122.6(12) . . ?
C12A C11A C10A 113.5(12) . . ?
C11A C10A H10A 120.1 . . ?
N2A C10A C11A 119.7(11) . . ?
N2A C10A H10A 120.1 . . ?
C10A N2A Mn1 129.4(8) . . ?
C10A N2A C9A 116.4(9) . . ?
C9A N2A Mn1 114.2(7) . . ?
C8 C9A H9AA 109.8 . . ?
C8 C9A H9AB 109.8 . . ?
N2A C9A C8 109.4(10) . . ?
N2A C9A H9AA 109.8 . . ?
N2A C9A H9AB 109.8 . . ?
H9AA C9A H9AB 108.2 . . ?
N3A C17A Re2 174.1(14) . . ?
C17A N3A Mn1 155.6(13) . . ?
C18A N4A Mn1 157.9(10) . . ?
N4A C18A Re1 174.3(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C18 2.049(13) . ?
Re1 C18 2.049(13) 2 ?
Re1 C18 2.049(13) 3 ?
Re1 C18 2.049(13) 4 ?
Re1 N6 1.671(11) . ?
Re1 N8 2.383(17) . ?
Re1 C18A 2.081(8) 3 ?
Re1 C18A 2.081(8) 4 ?
Re1 C18A 2.081(8) 2 ?
Re1 C18A 2.081(8) . ?
Re2 C17 2.088(16) 3_655 ?
Re2 C17 2.088(16) 2_665 ?
Re2 C17 2.088(16) 4_565 ?
Re2 C17 2.088(16) . ?
Re2 N5 1.586(11) . ?
Re2 N7 2.260(14) . ?
Re2 C17A 2.167(13) 4_565 ?
Re2 C17A 2.167(13) 2_665 ?
Re2 C17A 2.167(13) 3_655 ?
Re2 C17A 2.167(13) . ?
Mn1 O1 1.866(5) . ?
Mn1 N1 1.979(7) . ?
Mn1 N2 2.003(13) . ?
Mn1 O2 1.901(6) . ?
Mn1 N4 2.235(13) . ?
Mn1 N3 2.309(13) . ?
Mn1 N2A 2.010(9) . ?
Mn1 N3A 2.284(10) . ?
Mn1 N4A 2.293(9) . ?
O1 C1 1.323(9) . ?
N1 C8 1.484(10) . ?
N1 C7 1.216(10) . ?
N2 C9 1.458(18) . ?
N2 C10 1.352(18) . ?
C1 C6 1.426(11) . ?
C1 C2 1.432(10) . ?
O2 C16 1.313(11) . ?
C18 N4 1.152(15) . ?
C6 C5 1.460(13) . ?
C6 C7 1.395(11) . ?
C16 C15 1.339(13) . ?
C16 C11 1.461(18) . ?
C16 C11A 1.458(15) . ?
C3 H3 0.9400 . ?
C3 C2 1.391(13) . ?
C3 C4 1.324(15) . ?
C2 H2 0.9400 . ?
C15 H15 0.9400 . ?
C15 C14 1.332(14) . ?
C14 H14 0.9400 . ?
C14 H14A 0.9400 . ?
C14 C13 1.43(2) . ?
C14 C13A 1.434(18) . ?
C11 C12 1.336(19) . ?
C11 C10 1.496(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 C8 1.413(18) . ?
C5 H5 0.9400 . ?
C5 C4 1.395(14) . ?
C4 H4 0.9400 . ?
C17 N3 1.101(18) . ?
C8 H8BC 0.9800 . ?
C8 H8BD 0.9800 . ?
C8 H8AA 0.9800 . ?
C8 H8AB 0.9800 . ?
C8 C9A 1.450(12) . ?
C13 H13 0.9400 . ?
C13 C12 1.37(2) . ?
C7 H7 0.9400 . ?
C12 H12 0.9400 . ?
C10 H10 0.9400 . ?
N7 C19 1.123(8) . ?
C19 C20 1.450(9) . ?
N8 C21 1.135(8) . ?
C21 C22 1.455(9) . ?
C13A H13A 0.9400 . ?
C13A C12A 1.368(18) . ?
C12A H12A 0.9400 . ?
C12A C11A 1.329(16) . ?
C11A C10A 1.504(16) . ?
C10A H10A 0.9400 . ?
C10A N2A 1.345(15) . ?
N2A C9A 1.447(13) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C17A N3A 1.129(15) . ?
N4A C18A 1.169(11) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 C6 -5.0(10) . . . . ?
Mn1 O1 C1 C2 175.2(5) . . . . ?
Mn1 N1 C8 C9 -29.0(18) . . . . ?
Mn1 N1 C8 C9A 34.7(11) . . . . ?
Mn1 N1 C7 C6 -1.9(16) . . . . ?
Mn1 N2 C9 C8 -31(3) . . . . ?
Mn1 N2 C10 C11 -4(4) . . . . ?
Mn1 O2 C16 C15 170.8(8) . . . . ?
Mn1 O2 C16 C11 14.5(19) . . . . ?
Mn1 O2 C16 C11A -23.4(18) . . . . ?
Mn1 N2A C9A C8 28.2(13) . . . . ?
O1 C1 C6 C5 178.5(8) . . . . ?
O1 C1 C6 C7 -0.9(13) . . . . ?
O1 C1 C2 C3 -179.9(7) . . . . ?
N1 Mn1 O1 C1 5.9(6) . . . . ?
N1 C8 C9A N2A -39.6(12) . . . . ?
N2 Mn1 O1 C1 64(2) . . . . ?
N2 C9 C8 N1 37(3) . . . . ?
C1 C6 C5 C4 1.7(15) . . . . ?
C1 C6 C7 N1 4.5(17) . . . . ?
O2 Mn1 O1 C1 -173.2(5) . . . . ?
O2 C16 C15 C14 177.8(10) . . . . ?
O2 C16 C11 C12 -177(2) . . . . ?
O2 C16 C11 C10 -20(3) . . . . ?
O2 C16 C11A C12A -171.8(17) . . . . ?
O2 C16 C11A C10A 11(2) . . . . ?
C6 C1 C2 C3 0.3(10) . . . . ?
C6 C5 C4 C3 -0.1(16) . . . . ?
C16 C15 C14 C13 18(2) . . . . ?
C16 C15 C14 C13A -13(2) . . . . ?
C16 C11 C12 C13 -21(4) . . . . ?
C16 C11 C10 N2 14(4) . . . . ?
C16 C11A C10A N2A 1(3) . . . . ?
C2 C1 C6 C5 -1.7(12) . . . . ?
C2 C1 C6 C7 178.9(9) . . . . ?
C2 C3 C4 C5 -1.6(16) . . . . ?
C15 C16 C11 C12 25(3) . . . . ?
C15 C16 C11 C10 -178.0(19) . . . . ?
C15 C16 C11A C12A -5(2) . . . . ?
C15 C16 C11A C10A 177.7(15) . . . . ?
C15 C14 C13 C12 -10(4) . . . . ?
C15 C14 C13A C12A 8(3) . . . . ?
C14 C13 C12 C11 13(5) . . . . ?
C14 C13A C12A C11A -3(3) . . . . ?
C11 C16 C15 C14 -23.5(18) . . . . ?
C9 N2 C10 C11 165(2) . . . . ?
C5 C6 C7 N1 -174.8(11) . . . . ?
C4 C3 C2 C1 1.5(13) . . . . ?
N4 Mn1 O1 C1 -88.1(9) . . . . ?
N3 Mn1 O1 C1 86.4(8) . . . . ?
C8 N1 C7 C6 -178.5(11) . . . . ?
C7 N1 C8 C9 148.0(17) . . . . ?
C7 N1 C8 C9A -148.3(10) . . . . ?
C7 C6 C5 C4 -178.9(10) . . . . ?
C12 C11 C10 N2 173(2) . . . . ?
C10 N2 C9 C8 159(2) . . . . ?
C10 C11 C12 C13 180(3) . . . . ?
C13A C12A C11A C16 2(3) . . . . ?
C13A C12A C11A C10A 179(2) . . . . ?
C12A C11A C10A N2A -176.7(18) . . . . ?
C11A C16 C15 C14 10.8(17) . . . . ?
C11A C10A N2A Mn1 0(2) . . . . ?
C11A C10A N2A C9A 179.8(15) . . . . ?
C10A N2A C9A C8 -151.9(13) . . . . ?
N2A Mn1 O1 C1 -48(2) . . . . ?
N3A Mn1 O1 C1 97.2(6) . . . . ?
N4A Mn1 O1 C1 -80.1(7) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.498(3)
2 0.502(3)
